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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Anti 1Ag
1 2 no Gauche 1A

Conformer 1 (Anti)

Jump to S1C2
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-157.978495
Energy at 298.15K-157.989242
HF Energy-157.313871
Nuclear repulsion energy130.951473
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 124 124 0.01      
Au 236 236 0.00      
Bu 266 266 0.01      
Bg 272 272 0.00      
Ag 437 437 0.00      
Au 753 753 2.18      
Bg 837 837 0.00      
Ag 877 877 0.00      
Au 994 994 0.67      
Bu 1012 1012 4.09      
Bu 1067 1067 0.09      
Ag 1118 1118 0.00      
Ag 1215 1215 0.00      
Bg 1264 1264 0.00      
Au 1341 1341 0.30      
Bu 1372 1372 4.24      
Bg 1380 1380 0.00      
Ag 1463 1463 0.00      
Bu 1480 1480 2.94      
Ag 1482 1482 0.00      
Ag 1556 1556 0.00      
Bu 1560 1560 1.30      
Bg 1568 1568 0.00      
Au 1568 1568 10.33      
Ag 1574 1574 0.00      
Bu 1580 1580 3.97      
Ag 3120 3120 0.00      
Bu 3127 3127 45.30      
Bu 3132 3132 65.89      
Ag 3133 3133 0.00      
Bg 3155 3155 0.00      
Au 3176 3176 28.94      
Bg 3214 3214 0.00      
Au 3217 3217 102.07      
Ag 3220 3220 0.00      
Bu 3220 3220 72.50      

Unscaled Zero Point Vibrational Energy (zpe) 30053.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30053.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G**
ABC
0.78797 0.12163 0.11421

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.421 0.636 0.000
C2 0.421 -0.636 0.000
C3 0.421 1.908 0.000
C4 -0.421 -1.908 0.000
H5 -1.076 0.631 0.873
H6 -1.076 0.631 -0.873
H7 1.076 -0.631 0.873
H8 1.076 -0.631 -0.873
H9 -0.203 2.799 0.000
H10 1.062 1.948 0.879
H11 1.062 1.948 -0.879
H12 0.203 -2.799 0.000
H13 -1.062 -1.948 0.879
H14 -1.062 -1.948 -0.879

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52661.52542.54451.09151.09152.14742.14742.17322.16642.16643.49152.80402.8040
C21.52662.54451.52542.14742.14741.09151.09153.49152.80402.80402.17322.16642.1664
C31.52542.54453.90802.15292.15292.76382.76381.08781.08881.08884.71184.22394.2239
C42.54451.52543.90802.76382.76382.15292.15294.71184.22394.22391.08781.08881.0888
H51.09152.14742.15292.76381.74682.49483.04552.49462.51103.06223.76332.57903.1182
H61.09152.14742.15292.76381.74683.04552.49482.49463.06222.51103.76333.11822.5790
H72.14741.09152.76382.15292.49483.04551.74683.76332.57903.11822.49462.51103.0622
H82.14741.09152.76382.15293.04552.49481.74683.76333.11822.57902.49463.06222.5110
H92.17323.49151.08784.71182.49462.49463.76333.76331.76011.76015.61224.90324.9032
H102.16642.80401.08884.22392.51103.06222.57903.11821.76011.75864.90324.43724.7730
H112.16642.80401.08884.22393.06222.51103.11822.57901.76011.75864.90324.77304.4372
H123.49152.17324.71181.08783.76333.76332.49462.49465.61224.90324.90321.76011.7601
H132.80402.16644.22391.08882.57903.11822.51103.06224.90324.43724.77301.76011.7586
H142.80402.16644.22391.08883.11822.57903.06222.51104.90324.77304.43721.76011.7586

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.968 C1 C2 H7 109.082
C1 C2 H8 109.082 C1 C3 H9 111.433
C1 C3 H11 110.831 C1 C3 H12 30.878
C2 C1 C3 112.968 C2 C1 H5 109.082
C2 C1 H6 109.082 C2 C4 H10 17.264
C2 C4 H13 110.831 C2 C4 H14 110.831
C3 C1 H5 109.597 C3 C1 H6 109.597
C4 C2 H7 109.597 C4 C2 H8 109.597
H5 C1 H6 106.293 H7 C2 H8 106.293
H9 C3 H11 107.934 H9 C3 H12 142.311
H10 C4 H13 94.127 H10 C4 H14 114.093
H11 C3 H12 93.658 H13 C4 H14 107.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-157.977386
Energy at 298.15K 
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3230 3230 33.55      
2 A 3217 3217 1.34      
3 A 3168 3168 25.05      
4 A 3137 3137 17.74      
5 A 3126 3126 26.52      
6 A 1580 1580 0.84      
7 A 1574 1574 3.03      
8 A 1556 1556 0.06      
9 A 1481 1481 2.18      
10 A 1445 1445 0.47      
11 A 1363 1363 0.21      
12 A 1248 1248 0.06      
13 A 1137 1137 0.02      
14 A 1031 1031 0.12      
15 A 867 867 0.00      
16 A 824 824 1.07      
17 A 330 330 0.01      
18 A 279 279 0.01      
19 A 114 114 0.00      
20 B 3222 3222 52.62      
21 B 3217 3217 79.48      
22 B 3174 3174 29.93      
23 B 3134 3134 21.03      
24 B 3124 3124 28.08      
25 B 1574 1574 7.07      
26 B 1566 1566 6.16      
27 B 1553 1553 0.20      
28 B 1484 1484 5.01      
29 B 1426 1426 3.59      
30 B 1339 1339 0.43      
31 B 1200 1200 1.95      
32 B 1010 1010 0.22      
33 B 1000 1000 2.12      
34 B 770 770 2.55      
35 B 448 448 0.24      
36 B 225 225 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 30087.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 30087.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G**
ABC
0.78797 0.12163 0.11421

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability